6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione

C23H19NO5 — CID 52952989

IUPAC6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
SMILESCOc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C23H19NO5/c1-27-19-12-14(13-20(28-2)21(19)29-3)24-22(25)17-10-6-4-8-15(17)16-9-5-7-11-18(16)23(24)26/h4-13H,1-3H3
InChIKeyNINRJZJPPYEPHU-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.53
Rot. Bonds4

About 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione

6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 52952989) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID52952989
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
SMILESCOc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C23H19NO5/c1-27-19-12-14(13-20(28-2)21(19)29-3)24-22(25)17-10-6-4-8-15(17)16-9-5-7-11-18(16)23(24)26/h4-13H,1-3H3
InChIKeyNINRJZJPPYEPHU-UHFFFAOYSA-N
XLogP3.53
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione (CID 52952989) is 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione is COc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is NINRJZJPPYEPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-27-19-12-14(13-20(28-2)21(19)29-3)24-22(25)17-10-6-4-8-15(17)16-9-5-7-11-18(16)23(24)26/h4-13H,1-3H3.
What are the key properties of 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione?
6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 389.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trimethoxyphenyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 52952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).